Repository revision
2:5b5a9f59e2c7

Repository 'pepquery'
hg clone https://toolshed.g2.bx.psu.edu/repos/galaxyp/pepquery

PepQuery tool metadata
Miscellaneous
PepQuery
Peptide-centric search engine for novel peptide identification and validation.
pepquery
toolshed.g2.bx.psu.edu/repos/galaxyp/pepquery/pepquery/1.6.2+galaxy0
1.6.2+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/galaxyp/pepquery/pepquery/1.6.2+galaxy1
toolshed.g2.bx.psu.edu/repos/galaxyp/pepquery/pepquery/1.6.2+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/pepquery/pepquery/1.6.0.0
toolshed.g2.bx.psu.edu/repos/galaxyp/pepquery/pepquery/1.3.0.0
pepquery
Requirements (dependencies defined in the <requirements> tag set)
name version type
pepquery 1.6.2 package
Additional information about this tool
#import re
            #set $spectrum_file = $re.sub('\s','_',$re.sub('[.][^.]*$','',$req_inputs.spectrum_file.display_name.split('/')[-1])) + ".mgf"
            #set $db_file = $re.sub('\s','_',$re.sub('[.][^.]*$','',$req_inputs.db_file.display_name.split('/')[-1])) + ".fa"
            ln -s '$req_inputs.spectrum_file' '$spectrum_file' &&
            ln -s '$req_inputs.db_file' '$db_file' &&
            #if $req_inputs.tags.tagType == 'pFind':
                pepquery main.java.util.generateTags '$req_inputs.tags.qry_res' > qry.tags &&
            #end if
            pepquery 
                -ms '$spectrum_file'
                -db '$db_file'
                #if $req_inputs.input_type.input_type_selector == 'peptide'
                    -pep '$req_inputs.input_type.multiple.input'
                #else
                    -t '$req_inputs.input_type.input_type_selector'
                    #if int(str($req_inputs.input_type.input_type_selector)) == 1
                        -i '$req_inputs.input_type.multiple.input'
                    #else
                        -i '$req_inputs.input_type.input'
                        #if int(str($req_inputs.input_type.input_type_selector)) == 2
                            #if $req_inputs.input_type.frame == 'None'
                                -f '0'
                            #else
                                -f '$req_inputs.input_type.frame'
                            #end if
                        #else
                            -anno '$req_inputs.input_type.anno'
                        #end if
                    #end if
                #end if
                -indexType $req_inputs.indexType
                #if $req_inputs.tags.tagType == 'PepQuery':
                    -tag '$req_inputs.tags.tag_file'
                    -tagIndexType $req_inputs.tags.tagIndexType
                #elif $req_inputs.tags.tagType == 'pFind':
                    -tag qry.tags
                    -tagIndexType 2
                #end if
                #if $modifications.fixed_mod
                -fixMod '$modifications.fixed_mod'
                #end if
                #if $modifications.var_mod
                -varMod '$modifications.var_mod'
                #end if
                -maxVar '$modifications.max_mods'
                $modifications.unmodified
                $modifications.aa
                -tol '$ms_params.tolerance_params.precursor_tolerance'
                -tolu '$ms_params.tolerance_params.precursor_unit'
                -itol '$ms_params.tolerance_params.tolerance'
                -e '$ms_params.digestion.enzyme'
                -fragmentMethod '$ms_params.search.frag_method'
                -m '$ms_params.search.scoring_method'
                -maxCharge '$ms_params.search.max_charge'
                -minCharge '$ms_params.search.min_charge'
                -minPeaks '$ms_params.search.min_peaks'
                -minScore '$ms_params.search.min_score'
                -maxLength '$ms_params.search.max_length'
                -n '$ms_params.search.num_random_peptides'
            -o pepquery_output
            | sed 's/No valid peptide/Error: No valid peptide/' | tee >(cat 1>&2)
            #if $report_spectrum_file:
                && for f in pepquery_output/psm.txt pepquery_output/psm_annotation.txt pepquery_output/detail.txt pepquery_output/psm_rank.txt; do if [ -e \${f} ]; then cp \${f} \${f}.orig; awk 'BEGIN{FS="\t"; OFS="\t"; stc = 0;}; NR==1{for (i = 1; i <= NF; i++) {if (\$i == "spectrum_title") stc = i;}}; NR==1{if (stc>0){\$stc = "spectrum_file" FS \$stc}; print}; NR>1{if (stc>0){\$stc = "$spectrum_file" FS \$stc}; print}' \${f}.orig > \${f};fi;done
            #end if
        
    
None
False
Functional tests
name inputs outputs required files
Test-1 req_inputs|input_type|multiple|input: ELGSSDLTAR
req_inputs|input_type|multiple|peptide_input_selector: single
req_inputs|input_type|input_type_selector: peptide
req_inputs|db_file: Uniprot.fasta
req_inputs|spectrum_file: iTRAQ_f4.mgf
modifications|fixed_mod: ['6', '103', '157']
modifications|var_mod: 117
modifications|max_mods: 3
modifications|unmodified: False
modifications|aa: True
ms_params|tolerance_params|precursor_tolerance: 10
ms_params|tolerance_params|precursor_unit: ppm
ms_params|tolerance_params|tolerance: 0.6
ms_params|digestion|enzyme: 0
ms_params|digestion|max_missed_cleavages: 2
ms_params|search|frag_method: 1
ms_params|search|scoring_method: 1
ms_params|search|max_charge: 3
ms_params|search|min_charge: 2
ms_params|search|min_peaks: 10
ms_params|search|min_score: 12
ms_params|search|max_length: 45
ms_params|search|num_random_peptides: 1000
report_spectrum_file: True
name: value
Uniprot.fasta
iTRAQ_f4.mgf
value
Test-2 req_inputs|input_type|multiple|input: novel_peptides
req_inputs|input_type|multiple|peptide_input_selector: multiple
req_inputs|input_type|input_type_selector: peptide
req_inputs|db_file: Uniprot.fasta
req_inputs|spectrum_file: iTRAQ_f4.mgf
modifications|fixed_mod: ['6', '103', '157']
modifications|var_mod: 117
modifications|max_mods: 3
modifications|unmodified: False
modifications|aa: True
ms_params|tolerance_params|precursor_tolerance: 10
ms_params|tolerance_params|precursor_unit: ppm
ms_params|tolerance_params|tolerance: 0.6
ms_params|digestion|enzyme: 0
ms_params|digestion|max_missed_cleavages: 2
ms_params|search|frag_method: 1
ms_params|search|scoring_method: 1
ms_params|search|max_charge: 3
ms_params|search|min_charge: 2
ms_params|search|min_peaks: 10
ms_params|search|min_score: 12
ms_params|search|max_length: 45
ms_params|search|num_random_peptides: 1000
report_spectrum_file: True
name: value
novel_peptides
Uniprot.fasta
iTRAQ_f4.mgf
value
Test-3 req_inputs|input_type|multiple|input: novel_peptides
req_inputs|input_type|multiple|peptide_input_selector: multiple
req_inputs|input_type|input_type_selector: peptide
req_inputs|db_file: Uniprot.fasta
req_inputs|spectrum_file: iTRAQ_f4.mgf
modifications|fixed_mod: ['6', '103', '157']
modifications|var_mod: 117
modifications|max_mods: 3
modifications|unmodified: True
modifications|aa: True
ms_params|tolerance_params|precursor_tolerance: 10
ms_params|tolerance_params|precursor_unit: ppm
ms_params|tolerance_params|tolerance: 0.6
ms_params|digestion|enzyme: 0
ms_params|digestion|max_missed_cleavages: 1
ms_params|search|frag_method: 1
ms_params|search|scoring_method: 1
ms_params|search|max_charge: 3
ms_params|search|min_charge: 2
ms_params|search|min_peaks: 7
ms_params|search|min_score: 10
ms_params|search|max_length: 45
ms_params|search|num_random_peptides: 1000
report_spectrum_file: False
name: value
novel_peptides
Uniprot.fasta
iTRAQ_f4.mgf
value
Test-4 req_inputs|input_type|multiple|input: novel_proteins.fa
req_inputs|input_type|multiple|protein_input_selector: multiple
req_inputs|input_type|input_type_selector: 1
req_inputs|db_file: Uniprot.fasta
req_inputs|spectrum_file: iTRAQ_f4.mgf
modifications|fixed_mod: ['6', '103', '157']
modifications|var_mod: 117
modifications|max_mods: 3
modifications|unmodified: False
modifications|aa: True
ms_params|tolerance_params|precursor_tolerance: 10
ms_params|tolerance_params|precursor_unit: ppm
ms_params|tolerance_params|tolerance: 0.6
ms_params|digestion|enzyme: 0
ms_params|digestion|max_missed_cleavages: 2
ms_params|search|frag_method: 1
ms_params|search|scoring_method: 1
ms_params|search|max_charge: 3
ms_params|search|min_charge: 2
ms_params|search|min_peaks: 10
ms_params|search|min_score: 12
ms_params|search|max_length: 45
ms_params|search|num_random_peptides: 1000
report_spectrum_file: True
name: value
novel_proteins.fa
Uniprot.fasta
iTRAQ_f4.mgf
value
Test-5 req_inputs|input_type|input: gaactgggcagcagcgatctgaccgcgcgcagcccgtatcgcgaatttaccgatcatctggtgaaa
req_inputs|input_type|input_type_selector: 2
req_inputs|db_file: Uniprot.fasta
req_inputs|spectrum_file: iTRAQ_f4.mgf
modifications|fixed_mod: ['6', '103', '157']
modifications|var_mod: 117
modifications|max_mods: 3
modifications|unmodified: False
modifications|aa: True
ms_params|tolerance_params|precursor_tolerance: 10
ms_params|tolerance_params|precursor_unit: ppm
ms_params|tolerance_params|tolerance: 0.6
ms_params|digestion|enzyme: 0
ms_params|digestion|max_missed_cleavages: 2
ms_params|search|frag_method: 1
ms_params|search|scoring_method: 1
ms_params|search|max_charge: 3
ms_params|search|min_charge: 2
ms_params|search|min_peaks: 10
ms_params|search|min_score: 12
ms_params|search|max_length: 45
ms_params|search|num_random_peptides: 1000
report_spectrum_file: True
name: value
Uniprot.fasta
iTRAQ_f4.mgf
value
Test-6 req_inputs|input_type|multiple|input: novel_peptides
req_inputs|input_type|multiple|peptide_input_selector: multiple
req_inputs|input_type|input_type_selector: peptide
req_inputs|db_file: Uniprot.fasta
req_inputs|spectrum_file: immunopeptidomics.mgf
req_inputs|indexType: 2
req_inputs|tags|tag_file: test.tags
req_inputs|tags|tagIndexType: 2
req_inputs|tags|tagType: PepQuery
modifications|fixed_mod:
modifications|var_mod: ['117', '114', '118', '128']
modifications|max_mods: 3
modifications|unmodified: True
modifications|aa: True
ms_params|tolerance_params|precursor_tolerance: 20
ms_params|tolerance_params|precursor_unit: ppm
ms_params|tolerance_params|tolerance: 0.02
ms_params|digestion|enzyme: 0
ms_params|digestion|max_missed_cleavages: 0
ms_params|search|frag_method: 1
ms_params|search|scoring_method: 1
ms_params|search|max_charge: 3
ms_params|search|min_charge: 2
ms_params|search|min_peaks: 10
ms_params|search|min_score: 12
ms_params|search|max_length: 25
ms_params|search|num_random_peptides: 1000
report_spectrum_file: True
name: value
novel_peptides
Uniprot.fasta
immunopeptidomics.mgf
test.tags
value
Test-7 req_inputs|input_type|multiple|input: novel_peptides
req_inputs|input_type|multiple|peptide_input_selector: multiple
req_inputs|input_type|input_type_selector: peptide
req_inputs|db_file: Uniprot.fasta
req_inputs|spectrum_file: immunopeptidomics.mgf
req_inputs|indexType: 2
req_inputs|tags|qry_res: pFind.qry.res
req_inputs|tags|tagType: pFind
modifications|fixed_mod:
modifications|var_mod: ['117', '114', '118', '128']
modifications|max_mods: 3
modifications|unmodified: True
modifications|aa: True
ms_params|tolerance_params|precursor_tolerance: 20
ms_params|tolerance_params|precursor_unit: ppm
ms_params|tolerance_params|tolerance: 0.02
ms_params|digestion|enzyme: 0
ms_params|digestion|max_missed_cleavages: 0
ms_params|search|frag_method: 1
ms_params|search|scoring_method: 1
ms_params|search|max_charge: 3
ms_params|search|min_charge: 2
ms_params|search|min_peaks: 10
ms_params|search|min_score: 12
ms_params|search|max_length: 25
ms_params|search|num_random_peptides: 1000
report_spectrum_file: True
name: value
name: value
novel_peptides
Uniprot.fasta
immunopeptidomics.mgf
pFind.qry.res
value